(3-formyl-4-methylphenyl) hexanoate

C14H18O3 — CID 175607932

IUPAC(3-formyl-4-methylphenyl) hexanoate
SMILESCCCCCC(=O)Oc1ccc(C)c(C=O)c1
InChIInChI=1S/C14H18O3/c1-3-4-5-6-14(16)17-13-8-7-11(2)12(9-13)10-15/h7-10H,3-6H2,1-2H3
InChIKeyHFAZXTDQMLTRLX-UHFFFAOYSA-N
MW234.30 g/mol
LogP3.29
Rot. Bonds6

About (3-formyl-4-methylphenyl) hexanoate

(3-formyl-4-methylphenyl) hexanoate (PubChem CID 175607932) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is (3-formyl-4-methylphenyl) hexanoate.

Molecular Properties

Compound Name(3-formyl-4-methylphenyl) hexanoate
PubChem CID175607932
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name(3-formyl-4-methylphenyl) hexanoate
SMILESCCCCCC(=O)Oc1ccc(C)c(C=O)c1
InChIInChI=1S/C14H18O3/c1-3-4-5-6-14(16)17-13-8-7-11(2)12(9-13)10-15/h7-10H,3-6H2,1-2H3
InChIKeyHFAZXTDQMLTRLX-UHFFFAOYSA-N
XLogP3.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3,4-dimethylphenyl) octanoate
CID 91711444
(4-formylphenyl) hexanoate
CID 3084911
(3-pentanoyloxyphenyl) hexanoate
CID 91704636
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
5-O-(3,4-dimethylphenyl) 1-O-pentadecyl pentanedioate
CID 91707455
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
(4-formylphenyl) octanoate;4-hydroxybenzaldehyde
CID 161257704
(7-methoxynaphthalen-2-yl) hexanoate
CID 60592520
(3-heptanoyloxy-5-methylphenyl) heptanoate;(3-hexanoyloxy-5-methylphenyl) hexanoate
CID 177246744
6-O-(4-chloro-3-methylphenyl) 1-O-pentyl hexanedioate
CID 91713910
4-hexanoyloxybenzenesulfonic acid
CID 12010409

Frequently Asked Questions

What is the IUPAC name of (3-formyl-4-methylphenyl) hexanoate?
The IUPAC name of (3-formyl-4-methylphenyl) hexanoate (CID 175607932) is (3-formyl-4-methylphenyl) hexanoate.
What is the SMILES notation for (3-formyl-4-methylphenyl) hexanoate?
The canonical SMILES for (3-formyl-4-methylphenyl) hexanoate is CCCCCC(=O)Oc1ccc(C)c(C=O)c1.
What is the InChIKey of (3-formyl-4-methylphenyl) hexanoate?
The InChIKey is HFAZXTDQMLTRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-3-4-5-6-14(16)17-13-8-7-11(2)12(9-13)10-15/h7-10H,3-6H2,1-2H3.
What are the key properties of (3-formyl-4-methylphenyl) hexanoate?
(3-formyl-4-methylphenyl) hexanoate has a molecular weight of 234.30 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-formyl-4-methylphenyl) hexanoate is sourced from PubChem (CID 175607932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).